[molpro-user] alaska gradient

Liu X liuxj at iccas.ac.cn
Wed Jan 12 01:19:27 GMT 2005


Dear user
I use contracted basis in optg, so alaska gradients are default.
Unfortunately, from the output we can see that the program use cadpac
gradient instead. Why this happen? 

INPUT
 -----------------------------------------------
***,test 

basis=avtz
geometry=goem
include,varable

int
hf;orbital,2100.2
multi;core,5,2100.2;occ,24;closed,9;wf,39,1,1
optg
root,2;
method,qsd;
 -------------------------------------------------
OUTPUT
 ----------------------------------------------------
STARTING GEOMETRY OPTIMIZATION FOR MULTI

CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05
(ENERGY)
MAX. NUMBER OF STEPS:          50

*** Long output written to logfile /home/liuxj/7/ts.log ***


GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

Please try with segmented basis set
CURRENT STACK:      MAIN

GA ERROR termxy

GA ERROR ^@^@^@^@ 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 





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